methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate

C22H17N3O5 — CID 169284630

IUPACmethyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(-c3ccco3)c2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O5/c1-29-22(26)16-8-6-15(7-9-16)20-18(21(24-23-20)19-3-2-12-30-19)13-14-4-10-17(11-5-14)25(27)28/h2-12H,13H2,1H3,(H,23,24)
InChIKeyUGKHEBUSEJHOKR-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.62
Rot. Bonds6

About methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate

methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate (PubChem CID 169284630) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate
PubChem CID169284630
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC Namemethyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2n[nH]c(-c3ccco3)c2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C22H17N3O5/c1-29-22(26)16-8-6-15(7-9-16)20-18(21(24-23-20)19-3-2-12-30-19)13-14-4-10-17(11-5-14)25(27)28/h2-12H,13H2,1H3,(H,23,24)
InChIKeyUGKHEBUSEJHOKR-UHFFFAOYSA-N
XLogP4.62
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate?
The IUPAC name of methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate (CID 169284630) is methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2n[nH]c(-c3ccco3)c2Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate?
The InChIKey is UGKHEBUSEJHOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-29-22(26)16-8-6-15(7-9-16)20-18(21(24-23-20)19-3-2-12-30-19)13-14-4-10-17(11-5-14)25(27)28/h2-12H,13H2,1H3,(H,23,24).
What are the key properties of methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate?
methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate has a molecular weight of 403.39 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(furan-2-yl)-4-[(4-nitrophenyl)methyl]-1H-pyrazol-3-yl]benzoate is sourced from PubChem (CID 169284630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).